基础信息
化学式
Y2As3Rh4
MP-ID
mp-3322607
元素数
3
位点数
36
密度
8.7150
g/cm³
体积
620.55
ų
晶胞参数 a
13.3160
Å
晶胞参数 b
13.3160
Å
晶胞参数 c
4.0410
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.30 | 6.6580 | 7.0 | (2,-1,-1,0) |
| 20.37 | 4.3587 | 7.3 | (3,-1,-2,0) |
| 23.33 | 3.8137 | 3.7 | (1,0,-1,1) |
| 30.16 | 2.9634 | 1.4 | (3,-1,-2,1) |
| 32.14 | 2.7852 | 7.4 | (3,0,-3,1) |
| 33.88 | 2.6456 | 2.4 | (5,-2,-3,0) |
| 34.92 | 2.5694 | 100.0 | (4,-2,-2,1) |
| 35.68 | 2.5165 | 5.9 | (4,-5,1,0) |
| 35.68 | 2.5165 | 5.9 | (5,-1,-4,0) |
| 35.80 | 2.5079 | 9.7 | (3,-4,1,1) |
| 35.80 | 2.5079 | 19.4 | (4,-1,-3,1) |
| 38.35 | 2.3470 | 3.6 | (4,0,-4,1) |
| 39.05 | 2.3064 | 5.6 | (5,0,-5,0) |
| 40.65 | 2.2193 | 4.7 | (6,-3,-3,0) |
| 40.77 | 2.2135 | 3.5 | (5,-2,-3,1) |
| 41.43 | 2.1794 | 4.6 | (6,-2,-4,0) |
| 42.31 | 2.1362 | 19.7 | (5,-1,-4,1) |
| 43.70 | 2.0712 | 12.9 | (6,-1,-5,0) |
| 44.86 | 2.0205 | 32.9 | (0,0,0,2) |
| 45.27 | 2.0031 | 23.6 | (5,0,-5,1) |
| 46.69 | 1.9453 | 2.2 | (3,-6,3,1) |
| 46.69 | 1.9453 | 4.3 | (6,-3,-3,1) |
| 47.29 | 1.9220 | 29.3 | (6,0,-6,0) |
| 47.99 | 1.8959 | 2.1 | (4,-7,3,0) |
能量属性
形成能/原子
-1.07619
eV/atom
能量/原子
-21.22005
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.2201
eV/atom
体积/原子
17.24
ų
c/a 比
0.3035
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0067
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Rh · 0.444
元素家族
N/A
溶质分数
0.556
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.434
家族
Rh-rich Multi-Component
基质元素
Rh · 0.444
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-3322607
参考引用
The crystal structure and related material properties of Y2As3Rh4 were obtained from the Materials Project database (MP-ID: mp-3322607, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_Y2As3Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.31602654
_cell_length_b 13.31602725
_cell_length_c 4.04104374
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2As3Rh4
_chemical_formula_sum 'Y8 As12 Rh16'
_cell_volume 620.54532378
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.18664990 0.18664990 0.50000000 1.0
Y Y1 1 0.81335010 0.00000000 0.50000000 1.0
Y Y2 1 1.00000000 0.81335010 0.50000000 1.0
Y Y3 1 0.33333300 0.66666700 0.00000000 1.0
Y Y4 1 0.66666700 0.33333300 0.00000000 1.0
Y Y5 1 0.55699133 0.55699133 0.00000000 1.0
Y Y6 1 0.44300867 0.00000000 0.00000000 1.0
Y Y7 1 1.00000000 0.44300867 0.00000000 1.0
As As8 1 0.82383692 0.82383692 0.00000000 1.0
As As9 1 0.17616308 0.00000000 0.00000000 1.0
As As10 1 1.00000000 0.17616308 0.00000000 1.0
As As11 1 0.17383332 0.48480737 0.50000000 1.0
As As12 1 0.51519263 0.68902594 0.50000000 1.0
As As13 1 0.31097406 0.82616668 0.50000000 1.0
As As14 1 0.68902594 0.51519263 0.50000000 1.0
As As15 1 0.82616668 0.31097406 0.50000000 1.0
As As16 1 0.48480737 0.17383332 0.50000000 1.0
As As17 1 0.34901881 0.34901881 0.00000000 1.0
As As18 1 0.65098119 0.00000000 0.00000000 1.0
As As19 1 1.00000000 0.65098119 0.00000000 1.0
Rh Rh20 1 0.72328489 0.72328489 0.50000000 1.0
Rh Rh21 1 0.27671511 1.00000000 0.50000000 1.0
Rh Rh22 1 0.00000000 0.27671511 0.50000000 1.0
Rh Rh23 1 0.17716534 0.37189446 0.00000000 1.0
Rh Rh24 1 0.62810554 0.80527088 0.00000000 1.0
Rh Rh25 1 0.19472912 0.82283466 0.00000000 1.0
Rh Rh26 1 0.80527088 0.62810554 0.00000000 1.0
Rh Rh27 1 0.82283466 0.19472912 0.00000000 1.0
Rh Rh28 1 0.37189446 0.17716534 0.00000000 1.0
Rh Rh29 1 0.35454389 0.48279607 0.50000000 1.0
Rh Rh30 1 0.51720393 0.87174882 0.50000000 1.0
Rh Rh31 1 0.12825118 0.64545611 0.50000000 1.0
Rh Rh32 1 0.87174882 0.51720393 0.50000000 1.0
Rh Rh33 1 0.64545611 0.12825118 0.50000000 1.0
Rh Rh34 1 0.48279607 0.35454389 0.50000000 1.0
Rh Rh35 1 0.00000000 0.00000000 0.00000000 1.0
